HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
p-Tolylisothiocyanat
P-TOLYL ISOTHIOCYANATE · AKOS BBS-00004440 · TIMTEC-BB SBB008290 · 4-TOLYL ISOTHIOCYANATE · p-TolylIsothiocyanate>P-toluene isothiocyanate · p-Tolylisothiocyanate,97% · p-Tolyl isothiocyanate 97% · p-Tolyl isothiocyanate,99%
Identifikatoren & physikalische Daten
| CAS No. | 622-59-3 |
|---|---|
| Summenformel | C8H7NS |
| Durchschnittliche Molmasse | 149,21 g/mol |
| Monoisotopische Masse | 149,02992022 g/mol |
| SMILES | Cc1ccc(N=C=S)cc1 |
| InChIKey | ABQKHKWXTUVKGF-UHFFFAOYSA-N |
| PubChem CID | 12149 |
| ChEMBL | CHEMBL4648542 |
| EC No. | 210-745-5 |
| DTXSID | DTXSID50211240 |
| Lokaler Name | p-Tolylisothiocyanat |
Chemische & physikalische Eigenschaften
| XLogP | 3,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 44,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 141 |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | 3.9 |
| Schmelzpunkt | 25-26 °C (lit.) |
| Siedepunkt | 237 °C (lit.) 62 °C/0.3 mmHg (lit.) |
| Dichte | 1.1442 (rough estimate) |
| Brechungsindex | n20/D 1.6345(lit.) |
| Flammpunkt | 107 °C |
| Lagerbedingungen | Store below +30°C. |
| Aggregatzustand | powder to lump |
| Farbe | White to Light yellow |
| Löslichkeit | MAY DECOMPOSE |
| BRN | 386032 |
| InChI | InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3 |
| InChIKey | ABQKHKWXTUVKGF-UHFFFAOYSA-N |
| SMILES | C1(N=C=S)=CC=C(C)C=C1 |
| CAS Datenbank | 622-59-3(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1-isothiocyanato-4-methyl-(622-59-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (12.8%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 2 |
| Zollcode | 29309090 |
| RTECS-Nr. | NX9500000 |
| R-Sätze (R) | 36/37/38-42-42/43-23/24/25 |
| Gefahrensymbole | Xn,T |
| Sicherheitshinweise (S) | 22-26-36-45-36/37/39 |
| Gefahrenklasse | 6.1Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
Anwendungen & Verwendung
Verwenden
p-Tolyl isothiocyanate has been used in the preparation of 6-[1-amino-3-(p-tolyl)-thiourea]-2-ethylbenzo[de]isoquinoline-1,3-dione. It is used as capping agent to cap the N-terminal ends of polypeptide. It is also used as pharmaceutical intermediate.